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Chemical ID: 7445351
Chemical ID:
7445351
Name [?]:
N-[1-[4-(carbamoylmethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(c(n(n1)C(C)C(=O)NN=C(C)c2ccc(cc2)OCC(=O)N)C)N(=O)=O
InChi [?]:
InChI=1/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)
InChi Info:
AuxInfo=1/1/N:14,1,26,8,16,20,17,19,22,13,2,4,7,15,18,23,3,9,25,12,11,6,5,27,24,10,28,29,21/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:29cCCCCNNCCCONNCCCCCCCCOCCONCNOO/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;w12;s13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s23;s4;s3;d27;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N6O5 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.39542 |
Area: | 659.774 |
Solvation: | -12.0989 |
Coulombic: | -66.8185 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 402.405 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.17 |
LogP (Chemaxon): | 0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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